Structure of Aqueous Potassium Pentaborate Solution

• 作 者: ZhuF.Y.[1]FangC.H.[1]FangY.[1]ZhouY.Q.[2]GeH.W.[1]LiuH.Y.[2]
• 机 构: Qinghai Institute of Salt Lakes,Chinese Academy of Sciences,Xining,810008 China
• 出 处: 第十七届全国化学热力学和热分析学术会议
• 发表日期: 2014年期

　　Structure of aqueous potassium pentaborate solutions has been confirmed by X-ray scattering,species distribution calculation,DFT calculation.NMR and species distribution calculation verified the dominant species is B3O3(OH)4-in aqueous solution,but the B5O6(OH)4-can be neglected.The radial distribution function and the structure parameters of aqueous potassium pentaborate solutions were given out.The average hydration number of the first hydration shells of K+ is 8.0 with a square antiprism geometry of D4 space group,and the hydration distance is~0.294 nm.The hydrogen bond length is~0.287 nm with a coordination number varying from 2.7 to 2.9.The B-O(H2O)distance in hydrated anion B3O3(OH)4-was determined to be 0.37 nm with the hydration number of 12~15.The structure parameters and interaction energy of the first hydration sphere of [K(H2O)n]+ and [B3O3(OH)4(H2O)n]-were also studied by DFT.